9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide

C29H39FN6O3 — CID 175924646

IUPAC9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide
SMILESCc1c(NC(=O)CN2CCN(CCCCCCCCC(N)=O)CC2)c[nH]c1C=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C29H39FN6O3/c1-20-25(17-23-22-16-21(30)9-10-24(22)34-29(23)39)32-18-26(20)33-28(38)19-36-14-12-35(13-15-36)11-7-5-3-2-4-6-8-27(31)37/h9-10,16-18,32H,2-8,11-15,19H2,1H3,(H2,31,37)(H,33,38)(H,34,39)
InChIKeyKFWNGAMGSMWNJW-UHFFFAOYSA-N
MW538.67 g/mol
LogP3.73
Rot. Bonds13

About 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide

9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide (PubChem CID 175924646) has the molecular formula C29H39FN6O3 and a molecular weight of 538.67 g/mol. Its IUPAC name is 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide.

Molecular Properties

Compound Name9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide
PubChem CID175924646
Molecular FormulaC29H39FN6O3
Molecular Weight538.67 g/mol
Exact Mass538.31
IUPAC Name9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide
SMILESCc1c(NC(=O)CN2CCN(CCCCCCCCC(N)=O)CC2)c[nH]c1C=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C29H39FN6O3/c1-20-25(17-23-22-16-21(30)9-10-24(22)34-29(23)39)32-18-26(20)33-28(38)19-36-14-12-35(13-15-36)11-7-5-3-2-4-6-8-27(31)37/h9-10,16-18,32H,2-8,11-15,19H2,1H3,(H2,31,37)(H,33,38)(H,34,39)
InChIKeyKFWNGAMGSMWNJW-UHFFFAOYSA-N
XLogP3.73
TPSA123.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide?
The IUPAC name of 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide (CID 175924646) is 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide.
What is the SMILES notation for 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide?
The canonical SMILES for 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide is Cc1c(NC(=O)CN2CCN(CCCCCCCCC(N)=O)CC2)c[nH]c1C=C1C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide?
The InChIKey is KFWNGAMGSMWNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O3/c1-20-25(17-23-22-16-21(30)9-10-24(22)34-29(23)39)32-18-26(20)33-28(38)19-36-14-12-35(13-15-36)11-7-5-3-2-4-6-8-27(31)37/h9-10,16-18,32H,2-8,11-15,19H2,1H3,(H2,31,37)(H,33,38)(H,34,39).
What are the key properties of 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide?
9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide has a molecular weight of 538.67 g/mol, XLogP of 3.73, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide is sourced from PubChem (CID 175924646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).