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

C35H32ClN5O7 — CID 89397781

IUPACN-[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
SMILESCOc1cc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(O)c5[nH]c(C)c(C(C)=O)c65)cc4c3)cc2c(OC)c1OC
InChIInChI=1S/C35H32ClN5O7/c1-15-28(16(2)42)30-29-18(13-36)14-41(25(29)12-26(43)31(30)37-15)35(45)24-9-17-8-19(6-7-21(17)39-24)38-34(44)23-10-20-22(40-23)11-27(46-3)33(48-5)32(20)47-4/h6-12,18,37,39-40,43H,13-14H2,1-5H3,(H,38,44)
InChIKeyYBAWTUKRMJUQGG-UHFFFAOYSA-N
MW670.12 g/mol
LogP6.61
Rot. Bonds8

About 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

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 (PubChem CID 89397781) has the molecular formula C35H32ClN5O7 and a molecular weight of 670.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID89397781
Molecular FormulaC35H32ClN5O7
Molecular Weight670.12 g/mol
Exact Mass669.20
IUPAC NameN-[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
SMILESCOc1cc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(O)c5[nH]c(C)c(C(C)=O)c65)cc4c3)cc2c(OC)c1OC
InChIInChI=1S/C35H32ClN5O7/c1-15-28(16(2)42)30-29-18(13-36)14-41(25(29)12-26(43)31(30)37-15)35(45)24-9-17-8-19(6-7-21(17)39-24)38-34(44)23-10-20-22(40-23)11-27(46-3)33(48-5)32(20)47-4/h6-12,18,37,39-40,43H,13-14H2,1-5H3,(H,38,44)
InChIKeyYBAWTUKRMJUQGG-UHFFFAOYSA-N
XLogP6.61
TPSA161.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.12
LogP ≤ 56.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(O)c5[nH]c(C)c(C(C)=O)c65)cc4c3)cc2c(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is YBAWTUKRMJUQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN5O7/c1-15-28(16(2)42)30-29-18(13-36)14-41(25(29)12-26(43)31(30)37-15)35(45)24-9-17-8-19(6-7-21(17)39-24)38-34(44)23-10-20-22(40-23)11-27(46-3)33(48-5)32(20)47-4/h6-12,18,37,39-40,43H,13-14H2,1-5H3,(H,38,44).
What are the key properties of 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?
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 has a molecular weight of 670.12 g/mol, XLogP of 6.61, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89397781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).