[1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

C32H42N4O3 — CID 142593085

IUPAC[1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCN1CCN(C(=O)c2cc(NC3COCc4cccc(C)c43)c3c(c2)c(C)c(C)n3CC2CC2)CC1
InChIInChI=1S/C32H42N4O3/c1-21-6-5-7-25-19-39-20-29(30(21)25)33-28-17-26(32(37)35-12-10-34(11-13-35)14-15-38-4)16-27-22(2)23(3)36(31(27)28)18-24-8-9-24/h5-7,16-17,24,29,33H,8-15,18-20H2,1-4H3
InChIKeyQUKUQIAZUBXIQO-UHFFFAOYSA-N
MW530.71 g/mol
LogP5.06
Rot. Bonds8

About [1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

[1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (PubChem CID 142593085) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
PubChem CID142593085
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name[1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCN1CCN(C(=O)c2cc(NC3COCc4cccc(C)c43)c3c(c2)c(C)c(C)n3CC2CC2)CC1
InChIInChI=1S/C32H42N4O3/c1-21-6-5-7-25-19-39-20-29(30(21)25)33-28-17-26(32(37)35-12-10-34(11-13-35)14-15-38-4)16-27-22(2)23(3)36(31(27)28)18-24-8-9-24/h5-7,16-17,24,29,33H,8-15,18-20H2,1-4H3
InChIKeyQUKUQIAZUBXIQO-UHFFFAOYSA-N
XLogP5.06
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide
CID 142593117
2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate
CID 142593082
[7-[(4-fluoro-2-methylphenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 142593256
[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593179
[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 142593303
methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate
CID 142593086
N-(2,6-dimethylphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104947
[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593138
[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 142593241
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid
CID 107149095
[4-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 42867342

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (CID 142593085) is [1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is COCCN1CCN(C(=O)c2cc(NC3COCc4cccc(C)c43)c3c(c2)c(C)c(C)n3CC2CC2)CC1.
What is the InChIKey of [1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The InChIKey is QUKUQIAZUBXIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-21-6-5-7-25-19-39-20-29(30(21)25)33-28-17-26(32(37)35-12-10-34(11-13-35)14-15-38-4)16-27-22(2)23(3)36(31(27)28)18-24-8-9-24/h5-7,16-17,24,29,33H,8-15,18-20H2,1-4H3.
What are the key properties of [1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
[1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone has a molecular weight of 530.71 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-2,3-dimethyl-7-[(5-methyl-3,4-dihydro-1H-isochromen-4-yl)amino]indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 142593085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).