(2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid

C25H23ClN4O7 — CID 122213227

IUPAC(2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3[nH]c(C(=O)N[C@@H](CO)C(=O)O)cc43)cc2c1
InChIInChI=1S/C25H23ClN4O7/c1-37-13-2-3-15-11(4-13)5-17(27-15)24(34)30-9-12(8-26)21-14-6-16(23(33)29-18(10-31)25(35)36)28-22(14)20(32)7-19(21)30/h2-7,12,18,27-28,31-32H,8-10H2,1H3,(H,29,33)(H,35,36)/t12?,18-/m0/s1
InChIKeyVIYBFYYGWNTDRJ-ZJFPTPTDSA-N
MW526.93 g/mol
LogP2.52
Rot. Bonds7

About (2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 122213227) has the molecular formula C25H23ClN4O7 and a molecular weight of 526.93 g/mol. Its IUPAC name is (2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID122213227
Molecular FormulaC25H23ClN4O7
Molecular Weight526.93 g/mol
Exact Mass526.13
IUPAC Name(2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3[nH]c(C(=O)N[C@@H](CO)C(=O)O)cc43)cc2c1
InChIInChI=1S/C25H23ClN4O7/c1-37-13-2-3-15-11(4-13)5-17(27-15)24(34)30-9-12(8-26)21-14-6-16(23(33)29-18(10-31)25(35)36)28-22(14)20(32)7-19(21)30/h2-7,12,18,27-28,31-32H,8-10H2,1H3,(H,29,33)(H,35,36)/t12?,18-/m0/s1
InChIKeyVIYBFYYGWNTDRJ-ZJFPTPTDSA-N
XLogP2.52
TPSA167.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.93
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
CID 122213229
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
CID 10741465
N-[2-[1-acetyl-8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-4,5,6-trimethoxy-1H-indole-2-carboxamide
CID 89397781
tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 11146708
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 73292349
ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 142190468
(2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
CID 110834885
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1H-indole-2-carboxamide
CID 11757356
4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide
CID 89058760
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 44541632
[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 76720673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 122213227) is (2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid is COc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3[nH]c(C(=O)N[C@@H](CO)C(=O)O)cc43)cc2c1.
What is the InChIKey of (2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is VIYBFYYGWNTDRJ-ZJFPTPTDSA-N. The full InChI is InChI=1S/C25H23ClN4O7/c1-37-13-2-3-15-11(4-13)5-17(27-15)24(34)30-9-12(8-26)21-14-6-16(23(33)29-18(10-31)25(35)36)28-22(14)20(32)7-19(21)30/h2-7,12,18,27-28,31-32H,8-10H2,1H3,(H,29,33)(H,35,36)/t12?,18-/m0/s1.
What are the key properties of (2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 526.93 g/mol, XLogP of 2.52, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 122213227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).