[(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

C37H44Cl2N6O5 — CID 163688306

IUPAC[(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2C(=O)CCC1(C(=O)N2C[C@@H](CCl)c3c2cc(O)c2[nH]cc(C)c32)CCC1
InChIInChI=1S/C37H44Cl2N6O5/c1-20-16-41-33-26(46)12-24-31(29(20)33)23(15-39)19-45(24)35(48)37(7-5-8-37)9-6-28(47)44-18-22(14-38)32-25(44)13-27(34-30(32)21(2)17-42-34)50-36(49)43(4)11-10-40-3/h12-13,16-17,22-23,40-42,46H,5-11,14-15,18-19H2,1-4H3/t22-,23-/m1/s1
InChIKeyJQUGNCJREGIBRL-DHIUTWEWSA-N
MW723.70 g/mol
LogP6.61
Rot. Bonds10

About [(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

[(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 163688306) has the molecular formula C37H44Cl2N6O5 and a molecular weight of 723.70 g/mol. Its IUPAC name is [(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Name[(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
PubChem CID163688306
Molecular FormulaC37H44Cl2N6O5
Molecular Weight723.70 g/mol
Exact Mass722.28
IUPAC Name[(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2C(=O)CCC1(C(=O)N2C[C@@H](CCl)c3c2cc(O)c2[nH]cc(C)c32)CCC1
InChIInChI=1S/C37H44Cl2N6O5/c1-20-16-41-33-26(46)12-24-31(29(20)33)23(15-39)19-45(24)35(48)37(7-5-8-37)9-6-28(47)44-18-22(14-38)32-25(44)13-27(34-30(32)21(2)17-42-34)50-36(49)43(4)11-10-40-3/h12-13,16-17,22-23,40-42,46H,5-11,14-15,18-19H2,1-4H3/t22-,23-/m1/s1
InChIKeyJQUGNCJREGIBRL-DHIUTWEWSA-N
XLogP6.61
TPSA134.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.70
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of [(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 163688306) is [(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for [(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for [(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2C(=O)CCC1(C(=O)N2C[C@@H](CCl)c3c2cc(O)c2[nH]cc(C)c32)CCC1.
What is the InChIKey of [(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The InChIKey is JQUGNCJREGIBRL-DHIUTWEWSA-N. The full InChI is InChI=1S/C37H44Cl2N6O5/c1-20-16-41-33-26(46)12-24-31(29(20)33)23(15-39)19-45(24)35(48)37(7-5-8-37)9-6-28(47)44-18-22(14-38)32-25(44)13-27(34-30(32)21(2)17-42-34)50-36(49)43(4)11-10-40-3/h12-13,16-17,22-23,40-42,46H,5-11,14-15,18-19H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of [(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
[(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 723.70 g/mol, XLogP of 6.61, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-(chloromethyl)-6-[3-[1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 163688306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).