[3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate

C34H27N5O6 — CID 89118254

IUPAC[3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CO)CN2C(=O)c1cc2cc(NC(=O)c3cc4cc(NC=O)ccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C34H27N5O6/c1-18(42)45-31-14-30-32(25-5-3-2-4-24(25)31)21(16-40)15-39(30)34(44)29-13-20-11-23(7-9-27(20)38-29)36-33(43)28-12-19-10-22(35-17-41)6-8-26(19)37-28/h2-14,17,21,37-38,40H,15-16H2,1H3,(H,35,41)(H,36,43)
InChIKeyHIRVOCVXWDKLMO-UHFFFAOYSA-N
MW601.62 g/mol
LogP5.28
Rot. Bonds7

About [3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate

[3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate (PubChem CID 89118254) has the molecular formula C34H27N5O6 and a molecular weight of 601.62 g/mol. Its IUPAC name is [3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate.

Molecular Properties

Compound Name[3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
PubChem CID89118254
Molecular FormulaC34H27N5O6
Molecular Weight601.62 g/mol
Exact Mass601.20
IUPAC Name[3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CO)CN2C(=O)c1cc2cc(NC(=O)c3cc4cc(NC=O)ccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C34H27N5O6/c1-18(42)45-31-14-30-32(25-5-3-2-4-24(25)31)21(16-40)15-39(30)34(44)29-13-20-11-23(7-9-27(20)38-29)36-33(43)28-12-19-10-22(35-17-41)6-8-26(19)37-28/h2-14,17,21,37-38,40H,15-16H2,1H3,(H,35,41)(H,36,43)
InChIKeyHIRVOCVXWDKLMO-UHFFFAOYSA-N
XLogP5.28
TPSA156.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.62
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The IUPAC name of [3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate (CID 89118254) is [3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate.
What is the SMILES notation for [3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The canonical SMILES for [3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate is CC(=O)Oc1cc2c(c3ccccc13)C(CO)CN2C(=O)c1cc2cc(NC(=O)c3cc4cc(NC=O)ccc4[nH]3)ccc2[nH]1.
What is the InChIKey of [3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The InChIKey is HIRVOCVXWDKLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O6/c1-18(42)45-31-14-30-32(25-5-3-2-4-24(25)31)21(16-40)15-39(30)34(44)29-13-20-11-23(7-9-27(20)38-29)36-33(43)28-12-19-10-22(35-17-41)6-8-26(19)37-28/h2-14,17,21,37-38,40H,15-16H2,1H3,(H,35,41)(H,36,43).
What are the key properties of [3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
[3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate has a molecular weight of 601.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(5-formamido-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate is sourced from PubChem (CID 89118254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).