9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate

C50H71N5O4 — CID 155184074

IUPAC9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCCNC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21
InChIInChI=1S/C50H71N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-32-48(56)51-34-24-16-25-35-52-49(57)33-36-55-41(37-40-26-18-23-31-47(40)55)38-53(2)54(3)50(58)59-39-46-44-29-21-19-27-42(44)43-28-20-22-30-45(43)46/h18-23,26-31,37,46H,4-17,24-25,32-36,38-39H2,1-3H3,(H,51,56)(H,52,57)
InChIKeyQBSGHODSRALKKX-UHFFFAOYSA-N
MW806.15 g/mol
LogP11.14
Rot. Bonds28

About 9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate (PubChem CID 155184074) has the molecular formula C50H71N5O4 and a molecular weight of 806.15 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
PubChem CID155184074
Molecular FormulaC50H71N5O4
Molecular Weight806.15 g/mol
Exact Mass805.55
IUPAC Name9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCCNC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21
InChIInChI=1S/C50H71N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-32-48(56)51-34-24-16-25-35-52-49(57)33-36-55-41(37-40-26-18-23-31-47(40)55)38-53(2)54(3)50(58)59-39-46-44-29-21-19-27-42(44)43-28-20-22-30-45(43)46/h18-23,26-31,37,46H,4-17,24-25,32-36,38-39H2,1-3H3,(H,51,56)(H,52,57)
InChIKeyQBSGHODSRALKKX-UHFFFAOYSA-N
XLogP11.14
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.15
LogP ≤ 511.14
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-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate (CID 155184074) is 9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate is CCCCCCCCCCCCCCCC(=O)NCCCCCNC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?
The InChIKey is QBSGHODSRALKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H71N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-32-48(56)51-34-24-16-25-35-52-49(57)33-36-55-41(37-40-26-18-23-31-47(40)55)38-53(2)54(3)50(58)59-39-46-44-29-21-19-27-42(44)43-28-20-22-30-45(43)46/h18-23,26-31,37,46H,4-17,24-25,32-36,38-39H2,1-3H3,(H,51,56)(H,52,57).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[[1-[3-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate has a molecular weight of 806.15 g/mol, XLogP of 11.14, 28 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-[5-(hexadecanoylamino)pentylamino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate is sourced from PubChem (CID 155184074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).