9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate

C35H41N5O4 — CID 140751586

IUPAC9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
SMILESCN(Cc1cc2ccccc2n1CCC(=O)NCCCCCC(N)=O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H41N5O4/c1-38(39(2)35(43)44-24-31-29-15-8-6-13-27(29)28-14-7-9-16-30(28)31)23-26-22-25-12-5-10-17-32(25)40(26)21-19-34(42)37-20-11-3-4-18-33(36)41/h5-10,12-17,22,31H,3-4,11,18-21,23-24H2,1-2H3,(H2,36,41)(H,37,42)
InChIKeyDJKHZGGFIVKTRR-UHFFFAOYSA-N
MW595.74 g/mol
LogP5.42
Rot. Bonds14

About 9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate (PubChem CID 140751586) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
PubChem CID140751586
Molecular FormulaC35H41N5O4
Molecular Weight595.74 g/mol
Exact Mass595.32
IUPAC Name9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
SMILESCN(Cc1cc2ccccc2n1CCC(=O)NCCCCCC(N)=O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H41N5O4/c1-38(39(2)35(43)44-24-31-29-15-8-6-13-27(29)28-14-7-9-16-30(28)31)23-26-22-25-12-5-10-17-32(25)40(26)21-19-34(42)37-20-11-3-4-18-33(36)41/h5-10,12-17,22,31H,3-4,11,18-21,23-24H2,1-2H3,(H2,36,41)(H,37,42)
InChIKeyDJKHZGGFIVKTRR-UHFFFAOYSA-N
XLogP5.42
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate (CID 140751586) is 9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate is CN(Cc1cc2ccccc2n1CCC(=O)NCCCCCC(N)=O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?
The InChIKey is DJKHZGGFIVKTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-38(39(2)35(43)44-24-31-29-15-8-6-13-27(29)28-14-7-9-16-30(28)31)23-26-22-25-12-5-10-17-32(25)40(26)21-19-34(42)37-20-11-3-4-18-33(36)41/h5-10,12-17,22,31H,3-4,11,18-21,23-24H2,1-2H3,(H2,36,41)(H,37,42).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate has a molecular weight of 595.74 g/mol, XLogP of 5.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[1-[3-[(6-amino-6-oxohexyl)amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate is sourced from PubChem (CID 140751586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).