[(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C37H34BrF3N6O6 — CID 16727107

IUPAC[(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CBr)CN3C(=O)c2cc3cc(NC(=O)c4ccc(N)cc4)ccc3[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H33BrN6O4.C2HF3O2/c1-40-12-14-41(15-13-40)35(45)46-31-18-30-32(27-5-3-2-4-26(27)31)23(19-36)20-42(30)34(44)29-17-22-16-25(10-11-28(22)39-29)38-33(43)21-6-8-24(37)9-7-21;3-2(4,5)1(6)7/h2-11,16-18,23,39H,12-15,19-20,37H2,1H3,(H,38,43);(H,6,7)/t23-;/m1./s1
InChIKeyOAKUKGBADJSBSE-GNAFDRTKSA-N
MW795.61 g/mol
LogP6.67
Rot. Bonds5

About [(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid

[(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 16727107) has the molecular formula C37H34BrF3N6O6 and a molecular weight of 795.61 g/mol. Its IUPAC name is [(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID16727107
Molecular FormulaC37H34BrF3N6O6
Molecular Weight795.61 g/mol
Exact Mass794.17
IUPAC Name[(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CBr)CN3C(=O)c2cc3cc(NC(=O)c4ccc(N)cc4)ccc3[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H33BrN6O4.C2HF3O2/c1-40-12-14-41(15-13-40)35(45)46-31-18-30-32(27-5-3-2-4-26(27)31)23(19-36)20-42(30)34(44)29-17-22-16-25(10-11-28(22)39-29)38-33(43)21-6-8-24(37)9-7-21;3-2(4,5)1(6)7/h2-11,16-18,23,39H,12-15,19-20,37H2,1H3,(H,38,43);(H,6,7)/t23-;/m1./s1
InChIKeyOAKUKGBADJSBSE-GNAFDRTKSA-N
XLogP6.67
TPSA161.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.61
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 16727107) is [(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CBr)CN3C(=O)c2cc3cc(NC(=O)c4ccc(N)cc4)ccc3[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is OAKUKGBADJSBSE-GNAFDRTKSA-N. The full InChI is InChI=1S/C35H33BrN6O4.C2HF3O2/c1-40-12-14-41(15-13-40)35(45)46-31-18-30-32(27-5-3-2-4-26(27)31)23(19-36)20-42(30)34(44)29-17-22-16-25(10-11-28(22)39-29)38-33(43)21-6-8-24(37)9-7-21;3-2(4,5)1(6)7/h2-11,16-18,23,39H,12-15,19-20,37H2,1H3,(H,38,43);(H,6,7)/t23-;/m1./s1.
What are the key properties of [(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
[(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 795.61 g/mol, XLogP of 6.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16727107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).