1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid

C102H139BrIN17O16S3 — CID 160900445

About 1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid

1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 160900445) has the molecular formula C102H139BrIN17O16S3 and a molecular weight of 2162.35 g/mol. Its IUPAC name is 1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
• PubChem CID: 160900445
• Molecular Formula: C102H139BrIN17O16S3
• Molecular Weight: 2162.35 g/mol
• Exact Mass: 2159.80
• IUPAC Name: 1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
• SMILES: CN1CCN(c2ncc(C(=O)O)s2)CC1.COCC/C(=C\c1c[nH]c2ccccc12)[N+](=O)[O-].COCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.COCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.COCCC(N)Cc1c[nH]c2ccccc12.COCCCBr.COCCCI.COCCC[N+](=O)[O-].O=Cc1c[nH]c2ccccc12
• InChI: InChI=1S/2C23H30N4O2S.C13H14N2O3.C13H18N2O.C9H13N3O2S.C9H7NO.C4H9BrO.C4H9IO.C4H9NO3/c2*1-26-8-10-27(11-9-26)23-25-16-22(30-23)21(28)14-17(7-12-29-2)13-18-15-24-20-6-4-3-5-19(18)20;1-18-7-6-11(15(16)17)8-10-9-14-13-5-3-2-4-12(10)13;1-16-7-6-11(14)8-10-9-15-13-5-3-2-4-12(10)13;1-11-2-4-12(5-3-11)9-10-6-7(15-9)8(13)14;11-6-7-5-10-9-4-2-1-3-8(7)9;2*1-6-4-2-3-5;1-8-4-2-3-5(6)7/h2*3-6,15-17,24H,7-14H2,1-2H3;2-5,8-9,14H,6-7H2,1H3;2-5,9,11,15H,6-8,14H2,1H3;6H,2-5H2,1H3,(H,13,14);1-6,10H;2*2-4H2,1H3;2-4H2,1H3/b;;11-8+
• InChIKey: SPKWFAFBLKQGRP-FKHHAHIISA-N
• XLogP: 18.33
• TPSA: 402.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 41
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2162.35
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid (CID 160900445) is 1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid is CN1CCN(c2ncc(C(=O)O)s2)CC1.COCC/C(=C\c1c[nH]c2ccccc12)[N+](=O)[O-].COCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.COCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.COCCC(N)Cc1c[nH]c2ccccc12.COCCCBr.COCCCI.COCCC[N+](=O)[O-].O=Cc1c[nH]c2ccccc12.

What is the InChIKey of 1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?

The InChIKey is SPKWFAFBLKQGRP-FKHHAHIISA-N. The full InChI is InChI=1S/2C23H30N4O2S.C13H14N2O3.C13H18N2O.C9H13N3O2S.C9H7NO.C4H9BrO.C4H9IO.C4H9NO3/c2*1-26-8-10-27(11-9-26)23-25-16-22(30-23)21(28)14-17(7-12-29-2)13-18-15-24-20-6-4-3-5-19(18)20;1-18-7-6-11(15(16)17)8-10-9-14-13-5-3-2-4-12(10)13;1-16-7-6-11(14)8-10-9-15-13-5-3-2-4-12(10)13;1-11-2-4-12(5-3-11)9-10-6-7(15-9)8(13)14;11-6-7-5-10-9-4-2-1-3-8(7)9;2*1-6-4-2-3-5;1-8-4-2-3-5(6)7/h2*3-6,15-17,24H,7-14H2,1-2H3;2-5,8-9,14H,6-7H2,1H3;2-5,9,11,15H,6-8,14H2,1H3;6H,2-5H2,1H3,(H,13,14);1-6,10H;2*2-4H2,1H3;2-4H2,1H3/b;;11-8+;;;;;;.

What are the key properties of 1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?

1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 2162.35 g/mol, XLogP of 18.33, 41 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-methoxypropane;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)-4-methoxybutan-2-amine;bis(3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one);1-iodo-3-methoxypropane;3-[(E)-4-methoxy-2-nitrobut-1-enyl]-1H-indole;1-methoxy-3-nitropropane;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 160900445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).