N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine

C31H29N5S — CID 137088535

IUPACN-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine
SMILESC=C(CC(C)(C)C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C31H29N5S/c1-19(15-31(2,3)4)33-23-12-22(16-32-17-23)20-8-9-28-26(13-20)30(36-35-28)29-14-25-24(21-10-11-37-18-21)6-5-7-27(25)34-29/h5-14,16-18,33-34H,1,15H2,2-4H3,(H,35,36)
InChIKeyOGMQHUGBPZSOFU-UHFFFAOYSA-N
MW503.68 g/mol
LogP8.86
Rot. Bonds6

About N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine

N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 137088535) has the molecular formula C31H29N5S and a molecular weight of 503.68 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine
PubChem CID137088535
Molecular FormulaC31H29N5S
Molecular Weight503.68 g/mol
Exact Mass503.21
IUPAC NameN-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine
SMILESC=C(CC(C)(C)C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C31H29N5S/c1-19(15-31(2,3)4)33-23-12-22(16-32-17-23)20-8-9-28-26(13-20)30(36-35-28)29-14-25-24(21-10-11-37-18-21)6-5-7-27(25)34-29/h5-14,16-18,33-34H,1,15H2,2-4H3,(H,35,36)
InChIKeyOGMQHUGBPZSOFU-UHFFFAOYSA-N
XLogP8.86
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine?
The IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine (CID 137088535) is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine.
What is the SMILES notation for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine?
The canonical SMILES for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine is C=C(CC(C)(C)C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine?
The InChIKey is OGMQHUGBPZSOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5S/c1-19(15-31(2,3)4)33-23-12-22(16-32-17-23)20-8-9-28-26(13-20)30(36-35-28)29-14-25-24(21-10-11-37-18-21)6-5-7-27(25)34-29/h5-14,16-18,33-34H,1,15H2,2-4H3,(H,35,36).
What are the key properties of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine?
N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 503.68 g/mol, XLogP of 8.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 137088535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).