5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide

C29H23N5O2S — CID 166997562

IUPAC5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide
SMILESO=C(NCc1ccc2[nH]ccc2c1)c1c[nH]c2ccc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12
InChIInChI=1S/C29H23N5O2S/c35-27(17-2-3-17)34-29-33-25-8-5-19(13-26(25)37-29)18-4-7-24-21(12-18)22(15-31-24)28(36)32-14-16-1-6-23-20(11-16)9-10-30-23/h1,4-13,15,17,30-31H,2-3,14H2,(H,32,36)(H,33,34,35)
InChIKeyCDZFEBKWZKAZKP-UHFFFAOYSA-N
MW505.60 g/mol
LogP6.20
Rot. Bonds6

About 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide

5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide (PubChem CID 166997562) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide
PubChem CID166997562
Molecular FormulaC29H23N5O2S
Molecular Weight505.60 g/mol
Exact Mass505.16
IUPAC Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide
SMILESO=C(NCc1ccc2[nH]ccc2c1)c1c[nH]c2ccc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12
InChIInChI=1S/C29H23N5O2S/c35-27(17-2-3-17)34-29-33-25-8-5-19(13-26(25)37-29)18-4-7-24-21(12-18)22(15-31-24)28(36)32-14-16-1-6-23-20(11-16)9-10-30-23/h1,4-13,15,17,30-31H,2-3,14H2,(H,32,36)(H,33,34,35)
InChIKeyCDZFEBKWZKAZKP-UHFFFAOYSA-N
XLogP6.20
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide?
The IUPAC name of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide (CID 166997562) is 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide.
What is the SMILES notation for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide?
The canonical SMILES for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide is O=C(NCc1ccc2[nH]ccc2c1)c1c[nH]c2ccc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12.
What is the InChIKey of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide?
The InChIKey is CDZFEBKWZKAZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O2S/c35-27(17-2-3-17)34-29-33-25-8-5-19(13-26(25)37-29)18-4-7-24-21(12-18)22(15-31-24)28(36)32-14-16-1-6-23-20(11-16)9-10-30-23/h1,4-13,15,17,30-31H,2-3,14H2,(H,32,36)(H,33,34,35).
What are the key properties of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide?
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 6.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(1H-indol-5-ylmethyl)-1H-indole-3-carboxamide is sourced from PubChem (CID 166997562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).