(1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide

C30H34ClN5O6S — CID 46184953

About (1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide

(1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide (PubChem CID 46184953) has the molecular formula C30H34ClN5O6S and a molecular weight of 628.15 g/mol. Its IUPAC name is (1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide.

Molecular Properties

• Compound Name: (1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide
• PubChem CID: 46184953
• Molecular Formula: C30H34ClN5O6S
• Molecular Weight: 628.15 g/mol
• Exact Mass: 627.19
• IUPAC Name: (1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide
• SMILES: Nc1cc2c(c3ccc(S(=O)(=O)NCCO)cc13)[C@H](CCl)CN2C(=O)c1cc2cc(OCCN3CCOCC3)ccc2[nH]1
• InChI: InChI=1S/C30H34ClN5O6S/c31-17-20-18-36(28-16-25(32)24-15-22(2-3-23(24)29(20)28)43(39,40)33-5-9-37)30(38)27-14-19-13-21(1-4-26(19)34-27)42-12-8-35-6-10-41-11-7-35/h1-4,13-16,20,33-34,37H,5-12,17-18,32H2/t20-/m1/s1
• InChIKey: QRCHTTAZCRRBEC-HXUWFJFHSA-N
• XLogP: 2.87
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.15
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide?

The IUPAC name of (1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide (CID 46184953) is (1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide.

What is the SMILES notation for (1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide?

The canonical SMILES for (1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide is Nc1cc2c(c3ccc(S(=O)(=O)NCCO)cc13)[C@H](CCl)CN2C(=O)c1cc2cc(OCCN3CCOCC3)ccc2[nH]1.

What is the InChIKey of (1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide?

The InChIKey is QRCHTTAZCRRBEC-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H34ClN5O6S/c31-17-20-18-36(28-16-25(32)24-15-22(2-3-23(24)29(20)28)43(39,40)33-5-9-37)30(38)27-14-19-13-21(1-4-26(19)34-27)42-12-8-35-6-10-41-11-7-35/h1-4,13-16,20,33-34,37H,5-12,17-18,32H2/t20-/m1/s1.

What are the key properties of (1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide?

(1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide has a molecular weight of 628.15 g/mol, XLogP of 2.87, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide is sourced from PubChem (CID 46184953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).