4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide

C39H42N4O3 — CID 143491843

IUPAC4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide
SMILESO=C(NC1=CC=C(Oc2ccc(NC(=O)c3ccc(-n4cc(CCCC5CCCC5)c5ccccc54)cc3)cc2)CC1)NC1CC1
InChIInChI=1S/C39H42N4O3/c44-38(40-30-16-22-34(23-17-30)46-35-24-18-32(19-25-35)42-39(45)41-31-14-15-31)28-12-20-33(21-13-28)43-26-29(36-10-3-4-11-37(36)43)9-5-8-27-6-1-2-7-27/h3-4,10-13,16-18,20-24,26-27,31H,1-2,5-9,14-15,19,25H2,(H,40,44)(H2,41,42,45)
InChIKeyQASLAAYTGPKDHV-UHFFFAOYSA-N
MW614.79 g/mol
LogP8.80
Rot. Bonds11

About 4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide

4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide (PubChem CID 143491843) has the molecular formula C39H42N4O3 and a molecular weight of 614.79 g/mol. Its IUPAC name is 4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide
PubChem CID143491843
Molecular FormulaC39H42N4O3
Molecular Weight614.79 g/mol
Exact Mass614.33
IUPAC Name4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide
SMILESO=C(NC1=CC=C(Oc2ccc(NC(=O)c3ccc(-n4cc(CCCC5CCCC5)c5ccccc54)cc3)cc2)CC1)NC1CC1
InChIInChI=1S/C39H42N4O3/c44-38(40-30-16-22-34(23-17-30)46-35-24-18-32(19-25-35)42-39(45)41-31-14-15-31)28-12-20-33(21-13-28)43-26-29(36-10-3-4-11-37(36)43)9-5-8-27-6-1-2-7-27/h3-4,10-13,16-18,20-24,26-27,31H,1-2,5-9,14-15,19,25H2,(H,40,44)(H2,41,42,45)
InChIKeyQASLAAYTGPKDHV-UHFFFAOYSA-N
XLogP8.80
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 16739890
4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 16739768
4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69332354
4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]-N-[3-methyl-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 87787445
4-(cyclopropylcarbamoylamino)-N-phenylbenzamide
CID 39885806
N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
CID 69340564
4-(cyclopropylcarbamoylamino)-N-[4-(3-methylphenoxy)phenyl]benzamide
CID 55678662
4-benzamido-N-cyclopentylbenzamide
CID 1262350
N-cyclopropyl-4-(cyclopropylcarbamoylamino)benzamide
CID 17180568
3-bromo-N-[4-(cyclopropylcarbamoylamino)phenyl]-1-methylindole-2-carboxamide
CID 55824808
N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
CID 69332198
1-cyclobutyl-3-(4-phenoxyphenyl)urea
CID 23959001

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide?
The IUPAC name of 4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide (CID 143491843) is 4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide.
What is the SMILES notation for 4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide?
The canonical SMILES for 4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide is O=C(NC1=CC=C(Oc2ccc(NC(=O)c3ccc(-n4cc(CCCC5CCCC5)c5ccccc54)cc3)cc2)CC1)NC1CC1.
What is the InChIKey of 4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide?
The InChIKey is QASLAAYTGPKDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O3/c44-38(40-30-16-22-34(23-17-30)46-35-24-18-32(19-25-35)42-39(45)41-31-14-15-31)28-12-20-33(21-13-28)43-26-29(36-10-3-4-11-37(36)43)9-5-8-27-6-1-2-7-27/h3-4,10-13,16-18,20-24,26-27,31H,1-2,5-9,14-15,19,25H2,(H,40,44)(H2,41,42,45).
What are the key properties of 4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide?
4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide has a molecular weight of 614.79 g/mol, XLogP of 8.80, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide is sourced from PubChem (CID 143491843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).